A theoretical study of the stability and electronic structure of the polar 111 face of MgO

Pojani, A.; Finocchi, Fabio; Goniakowski, Jacek; Noguera, Claudine

doi:10.1016/s0039-6028(97)00373-7

Cited by 100 publications

(95 citation statements)

References 32 publications

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“…While the MgO (100) surface is the most stable surface under dry conditions, 20 configuration than (100) in aqueous conditions. 21 In spite of the instability of the pure polar MgO (111), its hydroxyl saturation reduces the surface dipole by several eV [22][23][24] thus minimizing the surface energy. The high stability of MgO (100) and hydroxylated MgO (111) surfaces ensures their presence in the material under ambient conditions.…”

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confidence: 99%

Communication: Band bending at the interface in polyethylene-MgO nanocomposite dielectric

Kubyshkina

Unge

Jonsson

2017

The Journal of Chemical Physics

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confidence: 99%

Communication: Band bending at the interface in polyethylene-MgO nanocomposite dielectric

Kubyshkina

Unge

Jonsson

2017

The Journal of Chemical Physics

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“…2͑c͒ which, on the basis of total energy calculations, has been shown to be more stable than the clean ͑100͒ surface. 9,10 However, in the case of zincite such mechanisms do not have to operate, and clean, unreconstructed surfaces that show no significant defect concentration 11,12 are remarkably stable, although partial occupation of surface sites 13 has been deduced from grazing incidence x-ray diffraction data. Recently it was proposed that these polar surfaces can be stabilized by an electronic rearrangement in which charge is transfered from the (0001 ) -O surface to the ͑0001͒-Zn surface 11,14 as had been previously suggested by cluster calculations.…”

Section: Introductionmentioning

confidence: 99%

The stability of polar oxide surfaces: The interaction of H2O with ZnO(0001) and ZnO(0001̄)

Wander

Harrison

2001

The Journal of Chemical Physics

105

108

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Recently, a new mechanism for the stabilization of the polar surfaces of ZnO has been proposed. This mechanism involves the transfer of electrons between the ͑0001͒ and (0001 ) surface. In the current study an alternative mechanism involving the adsorption of water onto the polar surfaces has been investigated using ab initio all electron, hybrid density-functional theory. On the basis of the current study, such a stabilization mechanism can be ruled out at low-temperatures and low-partial pressure of water. In addition, we present evidence that the ZnO(0001 ) -O surface may be a gas sensor for hydrogen.

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“…Such a surface has attracted a great deal of attention from both experimental and theoretical studies. [5][6][7][8][9][10][11][12][13][14][15][16][17][18][19] In spite of the large number of studies made, many features of this process are not yet understood. Therefore, the investigations described herein are aimed at better understanding the microstructural details of MgO(111) films.…”

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confidence: 99%

“…26 In the present Rapid Communication, we have deposited films by increasing the oxygen gas flow from 50 sccm (sample 1) to 300 sccm (sample 3) while diminishing the Ar partial pressure. In order to consider the possible stabilizing effect of water adsorption on the polar MgO{111} face, 6,18 we have also deposited MgO using 200 sccm O 2 (sample 2) while the remaining partial pressure was made up by H 2 O vapor. Water enables the generation of reactive oxygen species but also OH and H 2 O 2 .…”

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Heteroepitaxial growth of MgO(111) thin films on Al2O3(0001): Evidence of a wurtzite to rocksalt transformation

et al. 2012

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We report on a growth study of MgO films deposited on Al 2 O 3 (0001) substrates by magnetron sputtering. The films exhibited a preferred rocksalt MgO(111) orientation. Surprisingly, depending on the O 2 gas flow ratio, a structure of graphiticlike wurtzite MgO(0001) has been revealed. The observed Mg-O perpendicular bond length reduction is accompanied by an atomically flat surface morphology for the development of MgO(111) films; the transition to the bulk rocksalt structure occurs in the 3-6 nm coverage range. Previously, relaxation of the electrostatic instability of MgO (111) Nanoscale alkaline earth metal oxides, in particular, MgO, are very promising materials for applications as adsorbents for decontaminating wastewater due to their favorable electrostatic attraction mechanism, and the simplicity of their production from abundant natural minerals.1 Furthermore, the MgO(111) facet, which not only presents the largest number of dangling bonds per atom, but also alternating layers of O 2− and Mg 2+ , and thus, a strong electrostatic field, is obviously anticipated to be more reactive, compared to nonpolar surfaces. In this regard, recent studies on MgO(111) have suggested that the polar oxide surface may be of interest for the catalytic splitting of water and for hydrogen storage. 2On the other hand, there is an increasing interest in the growth of high quality MgO films because of their unique physical properties which allow the fabrication of buffered epitaxial layers of ferroelectric materials and superconductors, as well as wide-band-gap semiconductors for many optoelectronic applications.3 MgO(111) layers are also interesting for the exploitation of spintronic devices. 4 Therefore, it remains a great challenge to develop general methods for the controllable growth of unusual (111) exposed MgO crystal surfaces. Such a surface has attracted a great deal of attention from both experimental and theoretical studies. [5][6][7][8][9][10][11][12][13][14][15][16][17][18][19] In spite of the large number of studies made, many features of this process are not yet understood. Therefore, the investigations described herein are aimed at better understanding the microstructural details of MgO(111) films. To this end, MgO thin films were grown on Al 2 O 3 (0001) ("c-plane sapphire") substrates by sputtering deposition. While bulk MgO has a sixcoordinated rocksalt (B1) crystal structure with a lattice constant a = 0.421 nm, the Al 2 O 3 is rhombohedral (a = 0.476 nm, c = 1.299 nm). As a result, the epitaxy of MgO films on sapphire is not straightforward. There are several experiments showing that (111)-oriented MgO can be accommodated onto sapphire(0001), since it offers the lowest substrate-to-film inplane lattice mismatch (about 8%). One possible mechanism is that growth proceeds by matching domains with a filmto-substrate lattice ratio of 4:5. 20 However, these (111) polar films are intrinsically unstable. Several mechanisms, including vacancy formation, hydroxylation, surface reconstruction, and metallization a...

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A theoretical study of the stability and electronic structure of the polar 111 face of MgO

Cited by 100 publications

References 32 publications

Communication: Band bending at the interface in polyethylene-MgO nanocomposite dielectric

Communication: Band bending at the interface in polyethylene-MgO nanocomposite dielectric

The stability of polar oxide surfaces: The interaction of H2O with ZnO(0001) and ZnO(0001̄)

Heteroepitaxial growth of MgO(111) thin films on Al2O3(0001): Evidence of a wurtzite to rocksalt transformation

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